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	hartrees
Energy at 0K	-38.516110
Energy at 298.15K	-38.524481
Nuclear repulsion energy	113.569675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3010	2933	0.00
2	A_g	1714	1670	0.00
3	A_g	1498	1459	0.00
4	A_g	1201	1170	0.00
5	A_g	857	835	0.00
6	A_g	648	631	0.00
7	A_u	3052	2974	0.00
8	A_u	1134	1105	0.00
9	A_u	1000	974	0.00
10	A_u	218	213	0.00
11	B_1g	2995	2919	0.00
12	B_1g	1482	1445	0.00
13	B_1g	1259	1227	0.00
14	B_1g	1135	1106	0.00
15	B_1g	805	785	0.00
16	B_1u	3071	2993	184.41
17	B_1u	1079	1051	1.89
18	B_1u	820	799	0.09
19	B_1u	106	103	19.98
20	B_2g	3071	2993	0.00
21	B_2g	1040	1014	0.00
22	B_2g	762	742	0.00
23	B_2u	2997	2921	142.59
24	B_2u	1485	1447	0.36
25	B_2u	1220	1188	22.33
26	B_2u	926	902	0.62
27	B_2u	389	379	8.29
28	B_3g	3055	2977	0.00
29	B_3g	1152	1123	0.00
30	B_3g	1056	1029	0.00
31	B_3g	408	398	0.00
32	B_3u	3004	2927	214.77
33	B_3u	1498	1459	0.70
34	B_3u	1246	1214	0.21
35	B_3u	1192	1162	0.00
36	B_3u	793	772	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	0.000
C2	0.000	-0.671	0.000
C3	1.552	-0.817	0.000
C4	1.552	0.817	0.000
C5	-1.552	0.817	0.000
C6	-1.552	-0.817	0.000
H7	-2.005	-1.268	0.894
H8	-2.005	-1.268	-0.894
H9	-2.005	1.268	0.894
H10	-2.005	1.268	-0.894
H11	2.005	-1.268	0.894
H12	2.005	-1.268	-0.894
H13	2.005	1.268	0.894
H14	2.005	1.268	-0.894

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3419	2.1498	1.5589	1.5589	2.1498	2.9285	2.9285	2.2748	2.2748	2.9285	2.9285	2.2748	2.2748
C2	1.3419		1.5589	2.1498	2.1498	1.5589	2.2748	2.2748	2.9285	2.9285	2.2748	2.2748	2.9285	2.9285
C3	2.1498	1.5589		1.6333	3.5076	3.1041	3.6951	3.6951	4.2184	4.2184	1.0989	1.0989	2.3126	2.3126
C4	1.5589	2.1498	1.6333		3.1041	3.5076	4.2184	4.2184	3.6951	3.6951	2.3126	2.3126	1.0989	1.0989
C5	1.5589	2.1498	3.5076	3.1041		1.6333	2.3126	2.3126	1.0989	1.0989	4.2184	4.2184	3.6951	3.6951
C6	2.1498	1.5589	3.1041	3.5076	1.6333		1.0989	1.0989	2.3126	2.3126	3.6951	3.6951	4.2184	4.2184
H7	2.9285	2.2748	3.6951	4.2184	2.3126	1.0989		1.7880	2.5351	3.1022	4.0097	4.3903	4.7439	5.0696
H8	2.9285	2.2748	3.6951	4.2184	2.3126	1.0989	1.7880		3.1022	2.5351	4.3903	4.0097	5.0696	4.7439
H9	2.2748	2.9285	4.2184	3.6951	1.0989	2.3126	2.5351	3.1022		1.7880	4.7439	5.0696	4.0097	4.3903
H10	2.2748	2.9285	4.2184	3.6951	1.0989	2.3126	3.1022	2.5351	1.7880		5.0696	4.7439	4.3903	4.0097
H11	2.9285	2.2748	1.0989	2.3126	4.2184	3.6951	4.0097	4.3903	4.7439	5.0696		1.7880	2.5351	3.1022
H12	2.9285	2.2748	1.0989	2.3126	4.2184	3.6951	4.3903	4.0097	5.0696	4.7439	1.7880		3.1022	2.5351
H13	2.2748	2.9285	2.3126	1.0989	3.6951	4.2184	4.7439	5.0696	4.0097	4.3903	2.5351	3.1022		1.7880
H14	2.2748	2.9285	2.3126	1.0989	3.6951	4.2184	5.0696	4.7439	4.3903	4.0097	3.1022	2.5351	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.364	C1	C2	C6	95.364
C1	C4	C3	84.636	C1	C4	H13	116.654
C1	C4	H14	116.654	C1	C5	C6	84.636
C1	C5	H9	116.654	C1	C5	H10	116.654
C2	C1	C4	95.364	C2	C1	C5	95.364
C2	C3	C4	84.636	C2	C3	H11	116.654
C2	C3	H12	116.654	C2	C6	C5	84.636
C2	C6	H7	116.654	C2	C6	H8	116.654
C3	C2	C6	169.272	C3	C4	H13	114.225
C3	C4	H14	114.225	C4	C1	C5	169.272
C4	C3	H11	114.225	C4	C3	H12	114.225
C5	C6	H7	114.225	C5	C6	H8	114.225
C6	C5	H9	114.225	C6	C5	H10	114.225
H7	C6	H8	108.887	H9	C5	H10	108.887
H11	C3	H12	108.887	H13	C4	H14	108.887

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: B3LYP/CEP-121G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.119
2	C	0.119
3	C	-0.316
4	C	-0.316
5	C	-0.316
6	C	-0.316
7	H	0.128
8	H	0.128
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128
13	H	0.128
14	H	0.128

<r²>	127.197
(<r²>)^1/2	11.278

All results from a given calculation for C6H8 (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)